Rapid Identification of Chemical Constituents of Zanthoxylum nitidum (Roxb.) DC. by Ultra‐High‐Performance Liquid Chromatography Quadrupole‐Exactive Orbitrap Mass Spectrometry

Rationale Zanthoxylum nitidum (Roxb.) DC. (ZN) is a traditional Chinese medicine known for its diverse pharmacological activities. However, its chemical constituents are complex and not fully elucidated. This study aims to establish a comprehensive chemical profile of ZN to facilitate its further research in the pharmacological substance basis. Methods The comprehensive analysis of chemical constituents in the ZN extract was conducted using ultra‐high‐performance liquid chromatography coupled with quadrupole‐exactive orbitrap mass spectrometry (UHPLC‐Q‐Exactive Orbitrap MS) cooperated with data postprocessing. The obtained MS data, including quasi‐molecular ion peaks, fragment ions, and retention times, were compared with the literature and standard substances to identify the chemical constituents. The characteristic fragments and neutral losses contributed to classify the compounds and infer their cleavage rules. Results Through the nontargeted qualitative identification of ZN constituents, a total of 64 compounds were identified from ZN, comprising 43 alkaloids, four flavonoids, four phenylpropanoids, and 13 others. Among them, eight compounds were newly reported as potential constituents. In addition, the cleavage rules of representative constituents were summarized. Conclusions The UHPLC‐Q‐Exactive Orbitrap MS and data postprocessing technology were successfully enabled the rapid and comprehensive identification of the chemical constituents of ZN. These findings broaden the understanding of ZN's composition and establish a solid foundation for further pharmacological research.